1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 842758
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCN(CC1)CCn1ncnc1)C
• InChI: InChI=1S/C15H22N6O2/c1-12(2)14-9-13(18-23-14)15(22)20-6-3-19(4-7-20)5-8-21-11-16-10-17-21/h9-12H,3-8H2,1-2H3
• InChIKey: GSPASPDJVGVNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(5-isopropylisoxazol-3-yl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22885156
• LogD (pH = 7.4): 0.47573018
• Log P: 0.4988714
• 摩尔折射率: 98.3617 cm^3
• 极化性: 31.960167 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.22
• LOG S: -1.79
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5